3-bromo-1,1,3-triethoxyprop-1-ene

C9H17BrO3 — CID 174823251

IUPAC3-bromo-1,1,3-triethoxyprop-1-ene
SMILESCCOC(=CC(Br)OCC)OCC
InChIInChI=1S/C9H17BrO3/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7-8H,4-6H2,1-3H3
InChIKeyRXELUGMZMFPETH-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.66
Rot. Bonds7

About 3-bromo-1,1,3-triethoxyprop-1-ene

3-bromo-1,1,3-triethoxyprop-1-ene (PubChem CID 174823251) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-bromo-1,1,3-triethoxyprop-1-ene.

Molecular Properties

Compound Name3-bromo-1,1,3-triethoxyprop-1-ene
PubChem CID174823251
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name3-bromo-1,1,3-triethoxyprop-1-ene
SMILESCCOC(=CC(Br)OCC)OCC
InChIInChI=1S/C9H17BrO3/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7-8H,4-6H2,1-3H3
InChIKeyRXELUGMZMFPETH-UHFFFAOYSA-N
XLogP2.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-1,3,3-triethoxyprop-1-ene
CID 85058961
Azane;3-bromo-1,1,3-triethoxyprop-1-ene
CID 174823250
CID 176323865
CID 176323865
CID 176323869
CID 176323869
(E)-2-bromo-1,3,3-triethoxyprop-1-ene
CID 9878226

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1,3-triethoxyprop-1-ene?
The IUPAC name of 3-bromo-1,1,3-triethoxyprop-1-ene (CID 174823251) is 3-bromo-1,1,3-triethoxyprop-1-ene.
What is the SMILES notation for 3-bromo-1,1,3-triethoxyprop-1-ene?
The canonical SMILES for 3-bromo-1,1,3-triethoxyprop-1-ene is CCOC(=CC(Br)OCC)OCC.
What is the InChIKey of 3-bromo-1,1,3-triethoxyprop-1-ene?
The InChIKey is RXELUGMZMFPETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-bromo-1,1,3-triethoxyprop-1-ene?
3-bromo-1,1,3-triethoxyprop-1-ene has a molecular weight of 253.14 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,3-triethoxyprop-1-ene is sourced from PubChem (CID 174823251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).